
 MLS001029500

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.0226    7.2258    0.8273 C   0  0  0  0  0
    1.3929    6.1329    1.4856 O   0  0  0  0  0
    2.0862    4.9037    1.2424 C   0  0  0  0  0
    1.5865    3.8113    2.2172 C   0  0  0  0  0
    0.1459    3.5861    2.1953 N   0  0  0  0  0
   -0.3857    2.3386    2.4241 C   0  0  0  0  0
    0.3002    1.3412    2.6211 O   0  0  0  0  0
   -1.8493    2.2029    2.4179 C   0  0  0  0  0
   -2.4764    0.9260    2.6209 C   0  0  0  0  0
   -3.8989    0.7074    2.6296 C   0  0  0  0  0
   -4.8092    1.7527    2.4381 C   0  0  0  0  0
   -4.1528    2.9467    2.2437 C   0  0  0  0  0
   -4.8441    4.0885    2.0494 C   0  0  0  0  0
   -6.2793    4.2312    2.0259 C   0  0  0  0  0
   -6.9471    5.4389    1.8403 C   0  0  0  0  0
   -8.3452    5.4567    1.8536 C   0  0  0  0  0
   -9.0720    4.2764    2.0491 C   0  0  0  0  0
   -8.4116    3.0606    2.2324 C   0  0  0  0  0
   -7.0164    3.0325    2.2222 C   0  0  0  0  0
   -6.2875    1.7234    2.4297 C   0  0  0  0  0
   -6.8798    0.6659    2.5905 O   0  0  0  0  0
   -3.9586    5.1007    1.8904 O   0  0  0  0  0
   -2.6513    4.5828    1.9916 N   0  0  0  0  0
   -2.7677    3.2502    2.2179 C   0  0  0  0  0
    2.0729    4.5188   -0.1352 O   0  0  0  0  0
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    1.5006    8.1437    1.1115 H   0  0  0  0  0
    1.9569    7.1142   -0.2587 H   0  0  0  0  0
    3.0700    7.3152    1.1338 H   0  0  0  0  0
    3.1439    5.0588    1.4906 H   0  0  0  0  0
    1.8144    4.1168    3.2442 H   0  0  0  0  0
    2.1059    2.8703    2.0097 H   0  0  0  0  0
   -0.4543    4.4068    2.1434 H   0  0  0  0  0
   -1.8315    0.0573    2.7798 H   0  0  0  0  0
   -4.2773   -0.3025    2.7946 H   0  0  0  0  0
   -6.3984    6.3654    1.6902 H   0  0  0  0  0
   -8.8748    6.3970    1.7132 H   0  0  0  0  0
  -10.1599    4.3063    2.0600 H   0  0  0  0  0
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    0.8779    4.2452   -1.7654 H   0  0  0  0  0
    0.0789    5.0750   -0.4219 H   0  0  0  0  0
    0.4030    3.3070   -0.3537 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
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 26 42  1  0  0  0
M  END

>  <Chemical Name>
MLS001029500

>  <PubChem CID>
1916369

>  <Formula>
C19H16N2O5

>  <Molecular Weight>
352.346000

>  <IUPAC Name>


>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(CNC(=O)C1=CC=C2C3=C(C4=CC=CC=C4C2=O)ON=C13)OC

>  <Isomeric SMILES>
COC(CNC(=O)C1=CC=C2C3=C(C4=CC=CC=C4C2=O)ON=C13)OC

>  <InChI Std. ID>
InChI=1S/C19H16N2O5/c1-24-14(25-2)9-20-19(23)13-8-7-12-15-16(13)21-26-18(15)11-6-4-3-5-10(11)17(12)22/h3-8,14H,9H2,1-2H3,(H,20,23)

>  <InChI Key>
HGMKBBRZPVVVKX-UHFFFAOYSA-N

